1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine

C16H26BrN — CID 114013519

IUPAC1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
SMILESCCCNC(c1ccc(Br)cc1C)C(C)CCC
InChIInChI=1S/C16H26BrN/c1-5-7-12(3)16(18-10-6-2)15-9-8-14(17)11-13(15)4/h8-9,11-12,16,18H,5-7,10H2,1-4H3
InChIKeyUEZLIRVSCNOFJC-UHFFFAOYSA-N
MW312.30 g/mol
LogP5.23
Rot. Bonds7

About 1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine

1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine (PubChem CID 114013519) has the molecular formula C16H26BrN and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
PubChem CID114013519
Molecular FormulaC16H26BrN
Molecular Weight312.30 g/mol
Exact Mass311.12
IUPAC Name1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
SMILESCCCNC(c1ccc(Br)cc1C)C(C)CCC
InChIInChI=1S/C16H26BrN/c1-5-7-12(3)16(18-10-6-2)15-9-8-14(17)11-13(15)4/h8-9,11-12,16,18H,5-7,10H2,1-4H3
InChIKeyUEZLIRVSCNOFJC-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.30
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine
CID 107893458
1-(4-methoxy-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
CID 43495595
1-(5-bromo-2-methylphenyl)-2-methyl-N-propylbutan-1-amine
CID 105017274
1-(4-bromo-2-methylphenyl)-N-propylpentan-1-amine
CID 115832820
1-(2-bromo-4-methoxyphenyl)-2-methyl-N-propylpentan-1-amine
CID 54920126
1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
CID 107893537
2-methyl-1-(3-methyl-4-pyridinyl)-N-propylpentan-1-amine
CID 107896816
1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 107897004
1-(2-methoxy-3,4-dimethylphenyl)-2-methyl-N-propylpentan-1-amine
CID 103435219
1-(2-chloro-4-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 114013602
N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
CID 105011819
1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine
CID 105000814

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine (CID 114013519) is 1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine is CCCNC(c1ccc(Br)cc1C)C(C)CCC.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine?
The InChIKey is UEZLIRVSCNOFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN/c1-5-7-12(3)16(18-10-6-2)15-9-8-14(17)11-13(15)4/h8-9,11-12,16,18H,5-7,10H2,1-4H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine?
1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine has a molecular weight of 312.30 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine is sourced from PubChem (CID 114013519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).